3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxopyrazolo[5,1-f][1,2,4]triazine-5-carbonitrile

C₂₀H₁₇N₇O₃ — CID 155621060

About 3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxopyrazolo[5,1-f][1,2,4]triazine-5-carbonitrile

3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxopyrazolo[5,1-f][1,2,4]triazine-5-carbonitrile (PubChem CID 155621060) has the molecular formula C₂₀H₁₇N₇O₃ and a molecular weight of 403.40 g/mol. Its IUPAC name is 3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxopyrazolo[5,1-f][1,2,4]triazine-5-carbonitrile.

Molecular Properties

• Compound Name: 3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxopyrazolo[5,1-f][1,2,4]triazine-5-carbonitrile
• PubChem CID: 155621060
• Molecular Formula: C₂₀H₁₇N₇O₃
• Molecular Weight: 403.40 g/mol
• Exact Mass: 403.14
• IUPAC Name: 3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxopyrazolo[5,1-f][1,2,4]triazine-5-carbonitrile
• SMILES: Cc1ccc([C@H]2C[C@H](c3noc(Cn4cnn5ncc(C#N)c5c4=O)n3)CO2)cc1
• InChI: InChI=1S/C20H17N7O3/c1-12-2-4-13(5-3-12)16-6-14(10-29-16)19-24-17(30-25-19)9-26-11-23-27-18(20(26)28)15(7-21)8-22-27/h2-5,8,11,14,16H,6,9-10H2,1H3/t14-,16+/m0/s1
• InChIKey: NEPXYLQYFDSLPD-GOEBONIOSA-N
• XLogP: 1.75
• TPSA: 124.13 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.40
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxopyrazolo[5,1-f][1,2,4]triazine-5-carbonitrile?

The IUPAC name of 3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxopyrazolo[5,1-f][1,2,4]triazine-5-carbonitrile (CID 155621060) is 3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxopyrazolo[5,1-f][1,2,4]triazine-5-carbonitrile.

What is the SMILES notation for 3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxopyrazolo[5,1-f][1,2,4]triazine-5-carbonitrile?

The canonical SMILES for 3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxopyrazolo[5,1-f][1,2,4]triazine-5-carbonitrile is Cc1ccc([C@H]2C[C@H](c3noc(Cn4cnn5ncc(C#N)c5c4=O)n3)CO2)cc1.

What is the InChIKey of 3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxopyrazolo[5,1-f][1,2,4]triazine-5-carbonitrile?

The InChIKey is NEPXYLQYFDSLPD-GOEBONIOSA-N. The full InChI is InChI=1S/C20H17N7O3/c1-12-2-4-13(5-3-12)16-6-14(10-29-16)19-24-17(30-25-19)9-26-11-23-27-18(20(26)28)15(7-21)8-22-27/h2-5,8,11,14,16H,6,9-10H2,1H3/t14-,16+/m0/s1.

What are the key properties of 3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxopyrazolo[5,1-f][1,2,4]triazine-5-carbonitrile?

3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxopyrazolo[5,1-f][1,2,4]triazine-5-carbonitrile has a molecular weight of 403.40 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[(3R,5R)-5-(4-methylphenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-4-oxopyrazolo[5,1-f][1,2,4]triazine-5-carbonitrile is sourced from PubChem (CID 155621060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155621060 — identifiers, structure, computed properties (public domain)

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